ISDA: 7HZU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BQ9

IUPAC Name: N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccn1)c1n[nH]c2ccccc12

InChI: InChI=1S/C15H14N4O/c20-15(17-10-8-11-5-3-4-9-16-11)14-12-6-1-2-7-13(12)18-19-14/h1-7,9H,8,10H2,(H,17,20)(H,18,19)

InChI Key: AJUQLZXLHUJBQG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H14 F2 N4 O

Molecular weight: 316.305

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2,2-bis(fluoranyl)-2-pyridin-2-yl-ethyl]-1-methyl-indazole-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(CNC(=O)c1nn(C)c2ccccc21)c1ccccn1
InChI	InChI	1.06	InChI=1S/C16H14F2N4O/c1-22-12-7-3-2-6-11(12)14(21-22)15(23)20-10-16(17,18)13-8-4-5-9-19-13/h2-9H,10H2,1H3,(H,20,23)
InChIKey	InChI	1.06	CKEMLAIIJWKKOM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13
SMILES	CACTVS	3.385	Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	172653920